3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid

C23H13ClF4O6S2 — CID 160849587

IUPAC3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3cc4ccccc4s3)c(F)cc2OC(F)(F)F)c1
InChIInChI=1S/C23H13ClF4O6S2/c24-15-6-12(22(30)31)8-20(21(15)29)36(32,33)10-13-5-14(16(25)9-17(13)34-23(26,27)28)19-7-11-3-1-2-4-18(11)35-19/h1-9,29H,10H2,(H,30,31)
InChIKeySJBWCUOZSUAADK-UHFFFAOYSA-N
MW560.93 g/mol
LogP6.64
Rot. Bonds6

About 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid

3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid (PubChem CID 160849587) has the molecular formula C23H13ClF4O6S2 and a molecular weight of 560.93 g/mol. Its IUPAC name is 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid
PubChem CID160849587
Molecular FormulaC23H13ClF4O6S2
Molecular Weight560.93 g/mol
Exact Mass559.98
IUPAC Name3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3cc4ccccc4s3)c(F)cc2OC(F)(F)F)c1
InChIInChI=1S/C23H13ClF4O6S2/c24-15-6-12(22(30)31)8-20(21(15)29)36(32,33)10-13-5-14(16(25)9-17(13)34-23(26,27)28)19-7-11-3-1-2-4-18(11)35-19/h1-9,29H,10H2,(H,30,31)
InChIKeySJBWCUOZSUAADK-UHFFFAOYSA-N
XLogP6.64
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.93
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid?
The IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid (CID 160849587) is 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid is O=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3cc4ccccc4s3)c(F)cc2OC(F)(F)F)c1.
What is the InChIKey of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid?
The InChIKey is SJBWCUOZSUAADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4O6S2/c24-15-6-12(22(30)31)8-20(21(15)29)36(32,33)10-13-5-14(16(25)9-17(13)34-23(26,27)28)19-7-11-3-1-2-4-18(11)35-19/h1-9,29H,10H2,(H,30,31).
What are the key properties of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid?
3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid has a molecular weight of 560.93 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-(trifluoromethoxy)phenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoic acid is sourced from PubChem (CID 160849587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).